Information card for entry 1514461

Structure parameters

• Formula: C18 H32 Cl3 N4 O10 Y
• Calculated formula: C18 H28 Cl3 N4 O10 Y
• SMILES: [Y]12([O]=C(Nc3cccc[nH+]3)C=C(O2)C)([O]=C(C=C(O1)Nc1[nH+]cccc1)C)([OH2])([OH2])([OH2])[OH2].[Cl-].[Cl-].[Cl-].O.O
• Title of publication: Single molecule magnetism in a family of mononuclear β-diketonate lanthanide(iii) complexes: rationalization of magnetic anisotropy in complexes of low symmetry
• Authors of publication: Chilton, Nicholas F.; Langley, Stuart K.; Moubaraki, Boujemaa; Soncini, Alessandro; Batten, Stuart R.; Murray, Keith S.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 1719
• a: 8.819 ± 0.0018 Å
• b: 11.149 ± 0.002 Å
• c: 14.491 ± 0.003 Å
• α: 102.91 ± 0.03°
• β: 93.47 ± 0.03°
• γ: 91.88 ± 0.03°
• Cell volume: 1384.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71086 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No